N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide

C28H34N8O4 — CID 155176369

About N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 155176369) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
• PubChem CID: 155176369
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)C)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C28H34N8O4/c1-17(2)27(37)31-22-16-30-28(33-26(22)19-15-29-20-10-8-7-9-18(19)20)32-21-13-24(36(38)39)23(14-25(21)40-6)35(5)12-11-34(3)4/h7-10,13-17,29H,11-12H2,1-6H3,(H,31,37)(H,30,32,33)
• InChIKey: IOWCRXMEWZFDOC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 141.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (CID 155176369) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)C)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The InChIKey is IOWCRXMEWZFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-17(2)27(37)31-22-16-30-28(33-26(22)19-15-29-20-10-8-7-9-18(19)20)32-21-13-24(36(38)39)23(14-25(21)40-6)35(5)12-11-34(3)4/h7-10,13-17,29H,11-12H2,1-6H3,(H,31,37)(H,30,32,33).

What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 546.63 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 155176369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).